GENERAL INFO

Title: 000058649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -686.649478983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2949 -0.5125 0.5052 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5064 -91.2286 -85.9579 -3.0119 0.9601 -1.9779

JOB |

Energies

Energy Value Units
SCF Done: -686.649457335 Eh
Zero-point correction 0.234855 Eh
Thermal correction to Energy 0.249106 Eh
Thermal correction to Enthalpy 0.250050 Eh
Thermal correction to Gibbs Free Energy 0.194047 Eh
Sum of electronic and zero-point Energies -686.414602 Eh
Sum of electronic and thermal Energies -686.400351 Eh
Sum of electronic and thermal Enthalpies -686.399407 Eh
Sum of electronic and thermal Free Energies -686.455411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3097 0.4770 -0.4014 4.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9678 -90.7909 -86.5355 3.0557 -0.6834 -2.5298

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